Molecule

ID:42582

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₂S
Molecular Mass
272.32228
Exact Mass
272.06194863
Charge
0
InChI
InChI=1S/C14H12N2O2S/c15-7-8-12(11-5-2-6-19-11)13-9(17)3-1-4-10(13)18-14(8)16/h2,5-6,12H,1,3-4,16H2
InChIKey
QNKLFXOIWHDUEL-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)OC2=C(C1c1cccs1)C(=O)CCC2
Isomeric Smiles
C1(=C(OC2=C(C1c1sccc1)C(=O)CCC2)N)C#N
Calculated Properties
JChem
Acid pKa
19.570473
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7848146
LogD (pH = 7.4)
1.7849292
Log P
1.7849306
Molar Refractivity
82.9828
Polarizability
27.232773
Polar Surface Area
76.11
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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